ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

C23H32O5 — CID 62705927

IUPACditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@]12C=CC(=O)C=C2C
InChIInChI=1S/C23H32O5/c1-9-16-13-23(18(25)27-20(3,4)5,19(26)28-21(6,7)8)14-22(16)11-10-17(24)12-15(22)2/h9-12,16H,1,13-14H2,2-8H3/t16-,22+/m1/s1
InChIKeyFGESGBOQLMDMBK-ZHRRBRCNSA-N
MW388.50 g/mol
LogP4.32
Rot. Bonds3

About ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate

ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (PubChem CID 62705927) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
PubChem CID62705927
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Nameditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@]12C=CC(=O)C=C2C
InChIInChI=1S/C23H32O5/c1-9-16-13-23(18(25)27-20(3,4)5,19(26)28-21(6,7)8)14-22(16)11-10-17(24)12-15(22)2/h9-12,16H,1,13-14H2,2-8H3/t16-,22+/m1/s1
InChIKeyFGESGBOQLMDMBK-ZHRRBRCNSA-N
XLogP4.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The IUPAC name of ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate (CID 62705927) is ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The canonical SMILES for ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is C=C[C@@H]1CC(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C[C@]12C=CC(=O)C=C2C.
What is the InChIKey of ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
The InChIKey is FGESGBOQLMDMBK-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H32O5/c1-9-16-13-23(18(25)27-20(3,4)5,19(26)28-21(6,7)8)14-22(16)11-10-17(24)12-15(22)2/h9-12,16H,1,13-14H2,2-8H3/t16-,22+/m1/s1.
What are the key properties of ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate?
ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate has a molecular weight of 388.50 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (4S,5S)-4-ethenyl-10-methyl-8-oxospiro[4.5]deca-6,9-diene-2,2-dicarboxylate is sourced from PubChem (CID 62705927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).